73 |
|
|
74 |
|
!! variables to handle different summation methods for long-range electrostatics: |
75 |
|
integer, save :: summationMethod = NONE |
76 |
+ |
logical, save :: summationMethodChecked = .false. |
77 |
|
real(kind=DP), save :: defaultCutoff = 0.0_DP |
78 |
|
logical, save :: haveDefaultCutoff = .false. |
79 |
|
real(kind=DP), save :: dampingAlpha = 0.0_DP |
83 |
|
real(kind=DP), save :: constERFC = 0.0_DP |
84 |
|
real(kind=DP), save :: constEXP = 0.0_DP |
85 |
|
logical, save :: haveDWAconstants = .false. |
86 |
+ |
real(kind=dp), save :: rcuti = 0.0_dp |
87 |
+ |
real(kind=dp), save :: rcuti2 = 0.0_dp |
88 |
+ |
real(kind=dp), save :: rcuti3 = 0.0_dp |
89 |
+ |
real(kind=dp), save :: rcuti4 = 0.0_dp |
90 |
+ |
logical, save :: is_Undamped_Wolf = .false. |
91 |
+ |
logical, save :: is_Damped_Wolf = .false. |
92 |
|
|
93 |
|
|
94 |
|
public :: setElectrostaticSummationMethod |
124 |
|
contains |
125 |
|
|
126 |
|
subroutine setElectrostaticSummationMethod(the_ESM) |
120 |
– |
|
127 |
|
integer, intent(in) :: the_ESM |
128 |
|
|
129 |
|
if ((the_ESM .le. 0) .or. (the_ESM .gt. REACTION_FIELD)) then |
130 |
|
call handleError("setElectrostaticSummationMethod", "Unsupported Summation Method") |
131 |
|
endif |
132 |
|
|
133 |
+ |
summationMethod = the_ESM |
134 |
+ |
|
135 |
+ |
if (summationMethod .eq. UNDAMPED_WOLF) is_Undamped_Wolf = .true. |
136 |
+ |
if (summationMethod .eq. DAMPED_WOLF) is_Damped_Wolf = .true. |
137 |
|
end subroutine setElectrostaticSummationMethod |
138 |
|
|
139 |
|
subroutine setElectrostaticCutoffRadius(thisRcut) |
365 |
|
end function getDipoleMoment |
366 |
|
|
367 |
|
subroutine checkSummationMethod() |
368 |
+ |
|
369 |
+ |
if (.not.haveDefaultCutoff) then |
370 |
+ |
call handleError("checkSummationMethod", "no Default Cutoff set!") |
371 |
+ |
endif |
372 |
+ |
|
373 |
+ |
rcuti = 1.0d0 / defaultCutoff |
374 |
+ |
rcuti2 = rcuti*rcuti |
375 |
+ |
rcuti3 = rcuti2*rcuti |
376 |
+ |
rcuti4 = rcuti2*rcuti2 |
377 |
|
|
378 |
|
if (summationMethod .eq. DAMPED_WOLF) then |
379 |
|
if (.not.haveDWAconstants) then |
382 |
|
call handleError("checkSummationMethod", "no Damping Alpha set!") |
383 |
|
endif |
384 |
|
|
385 |
< |
if (.not.have....) |
386 |
< |
constEXP = |
387 |
< |
constERFC = |
385 |
> |
if (.not.haveDefaultCutoff) then |
386 |
> |
call handleError("checkSummationMethod", "no Default Cutoff set!") |
387 |
> |
endif |
388 |
> |
|
389 |
> |
constEXP = exp(-dampingAlpha*dampingAlpha*defaultCutoff*defaultCutoff) |
390 |
> |
constERFC = erfc(dampingAlpha*defaultCutoff) |
391 |
|
|
392 |
|
haveDWAconstants = .true. |
393 |
+ |
endif |
394 |
+ |
endif |
395 |
+ |
|
396 |
+ |
if (summationMethod .eq. REACTION_FIELD) then |
397 |
+ |
if (.not.haveDielectric) then |
398 |
+ |
call handleError("checkSummationMethod", "no reaction field Dielectric set!") |
399 |
|
endif |
400 |
|
endif |
401 |
|
|
402 |
+ |
summationMethodChecked = .true. |
403 |
|
end subroutine checkSummationMethod |
404 |
|
|
405 |
|
|
406 |
|
|
407 |
|
subroutine doElectrostaticPair(atom1, atom2, d, rij, r2, sw, & |
408 |
< |
vpair, fpair, pot, eFrame, f, t, do_pot, corrMethod, rcuti) |
408 |
> |
vpair, fpair, pot, eFrame, f, t, do_pot) |
409 |
|
|
410 |
|
logical, intent(in) :: do_pot |
411 |
|
|
412 |
|
integer, intent(in) :: atom1, atom2 |
413 |
|
integer :: localError |
385 |
– |
integer, intent(in) :: corrMethod |
414 |
|
|
415 |
< |
real(kind=dp), intent(in) :: rij, r2, sw, rcuti |
415 |
> |
real(kind=dp), intent(in) :: rij, r2, sw |
416 |
|
real(kind=dp), intent(in), dimension(3) :: d |
417 |
|
real(kind=dp), intent(inout) :: vpair |
418 |
|
real(kind=dp), intent(inout), dimension(3) :: fpair |
419 |
|
|
420 |
< |
real( kind = dp ) :: pot, swi |
420 |
> |
real( kind = dp ) :: pot |
421 |
|
real( kind = dp ), dimension(9,nLocal) :: eFrame |
422 |
|
real( kind = dp ), dimension(3,nLocal) :: f |
423 |
|
real( kind = dp ), dimension(3,nLocal) :: t |
442 |
|
real (kind=dp) :: pref, vterm, epot, dudr, vterm1, vterm2 |
443 |
|
real (kind=dp) :: xhat, yhat, zhat |
444 |
|
real (kind=dp) :: dudx, dudy, dudz |
445 |
< |
real (kind=dp) :: scale, sc2, bigR, switcher, dswitcher |
418 |
< |
real (kind=dp) :: rcuti2, rcuti3, rcuti4 |
445 |
> |
real (kind=dp) :: scale, sc2, bigR |
446 |
|
|
447 |
|
if (.not.allocated(ElectrostaticMap)) then |
448 |
|
call handleError("electrostatic", "no ElectrostaticMap was present before first call of do_electrostatic_pair!") |
451 |
|
|
452 |
|
if (.not.summationMethodChecked) then |
453 |
|
call checkSummationMethod() |
454 |
+ |
|
455 |
|
endif |
456 |
|
|
457 |
|
|
471 |
|
yhat = d(2) * riji |
472 |
|
zhat = d(3) * riji |
473 |
|
|
446 |
– |
rcuti2 = rcuti*rcuti |
447 |
– |
rcuti3 = rcuti2*rcuti |
448 |
– |
rcuti4 = rcuti2*rcuti2 |
449 |
– |
|
450 |
– |
swi = 1.0d0 / sw |
451 |
– |
|
474 |
|
!! logicals |
475 |
|
i_is_Charge = ElectrostaticMap(me1)%is_Charge |
476 |
|
i_is_Dipole = ElectrostaticMap(me1)%is_Dipole |
589 |
|
cz_j = uz_j(1)*xhat + uz_j(2)*yhat + uz_j(3)*zhat |
590 |
|
endif |
591 |
|
|
570 |
– |
!!$ switcher = 1.0d0 |
571 |
– |
!!$ dswitcher = 0.0d0 |
572 |
– |
!!$ ebalance = 0.0d0 |
573 |
– |
!!$ ! weaken the dipole interaction at close range for TAP water |
574 |
– |
!!$ if (j_is_Tap .and. i_is_Tap) then |
575 |
– |
!!$ call calc_switch(rij, mu_i, switcher, dswitcher) |
576 |
– |
!!$ endif |
577 |
– |
|
592 |
|
epot = 0.0_dp |
593 |
|
dudx = 0.0_dp |
594 |
|
dudy = 0.0_dp |
606 |
|
|
607 |
|
if (j_is_Charge) then |
608 |
|
|
609 |
< |
if (corrMethod .eq. 1) then |
596 |
< |
vterm = pre11 * q_i * q_j * (riji - rcuti) |
609 |
> |
if (summationMethod .eq. UNDAMPED_WOLF) then |
610 |
|
|
611 |
+ |
vterm = pre11 * q_i * q_j * (riji - rcuti) |
612 |
|
vpair = vpair + vterm |
613 |
< |
epot = epot + sw * vterm |
613 |
> |
epot = epot + sw*vterm |
614 |
|
|
615 |
|
dudr = - sw * pre11 * q_i * q_j * (riji*riji*riji - rcuti2*rcuti) |
616 |
|
|
619 |
|
dudz = dudz + dudr * d(3) |
620 |
|
|
621 |
|
else |
608 |
– |
vterm = pre11 * q_i * q_j * riji |
622 |
|
|
623 |
+ |
vterm = pre11 * q_i * q_j * riji |
624 |
|
vpair = vpair + vterm |
625 |
< |
epot = epot + sw * vterm |
625 |
> |
epot = epot + sw*vterm |
626 |
|
|
627 |
|
dudr = - sw * vterm * riji |
628 |
|
|
636 |
|
|
637 |
|
if (j_is_Dipole) then |
638 |
|
|
639 |
< |
pref = sw * pre12 * q_i * mu_j |
639 |
> |
pref = pre12 * q_i * mu_j |
640 |
|
|
641 |
< |
if (corrMethod .eq. 1) then |
641 |
> |
if (summationMethod .eq. UNDAMPED_WOLF) then |
642 |
|
ri2 = riji * riji |
643 |
|
ri3 = ri2 * riji |
644 |
|
|
645 |
+ |
pref = pre12 * q_i * mu_j |
646 |
|
vterm = - pref * ct_j * (ri2 - rcuti2) |
647 |
< |
vpair = vpair + swi*vterm |
648 |
< |
epot = epot + vterm |
647 |
> |
vpair = vpair + vterm |
648 |
> |
epot = epot + sw*vterm |
649 |
|
|
650 |
|
!! this has a + sign in the () because the rij vector is |
651 |
|
!! r_j - r_i and the charge-dipole potential takes the origin |
652 |
|
!! as the point dipole, which is atom j in this case. |
653 |
|
|
654 |
< |
dudx = dudx - pref * ( ri3*( uz_j(1) - 3.0d0*ct_j*xhat) & |
654 |
> |
dudx = dudx - sw*pref * ( ri3*( uz_j(1) - 3.0d0*ct_j*xhat) & |
655 |
|
- rcuti3*( uz_j(1) - 3.0d0*ct_j*d(1)*rcuti ) ) |
656 |
< |
dudy = dudy - pref * ( ri3*( uz_j(2) - 3.0d0*ct_j*yhat) & |
656 |
> |
dudy = dudy - sw*pref * ( ri3*( uz_j(2) - 3.0d0*ct_j*yhat) & |
657 |
|
- rcuti3*( uz_j(2) - 3.0d0*ct_j*d(2)*rcuti ) ) |
658 |
< |
dudz = dudz - pref * ( ri3*( uz_j(3) - 3.0d0*ct_j*zhat) & |
658 |
> |
dudz = dudz - sw*pref * ( ri3*( uz_j(3) - 3.0d0*ct_j*zhat) & |
659 |
|
- rcuti3*( uz_j(3) - 3.0d0*ct_j*d(3)*rcuti ) ) |
660 |
|
|
661 |
< |
duduz_j(1) = duduz_j(1) - pref*( ri2*xhat - d(1)*rcuti3 ) |
662 |
< |
duduz_j(2) = duduz_j(2) - pref*( ri2*yhat - d(2)*rcuti3 ) |
663 |
< |
duduz_j(3) = duduz_j(3) - pref*( ri2*zhat - d(3)*rcuti3 ) |
661 |
> |
duduz_j(1) = duduz_j(1) - sw*pref*( ri2*xhat - d(1)*rcuti3 ) |
662 |
> |
duduz_j(2) = duduz_j(2) - sw*pref*( ri2*yhat - d(2)*rcuti3 ) |
663 |
> |
duduz_j(3) = duduz_j(3) - sw*pref*( ri2*zhat - d(3)*rcuti3 ) |
664 |
|
|
665 |
|
else |
666 |
|
if (j_is_SplitDipole) then |
675 |
|
ri2 = ri * ri |
676 |
|
ri3 = ri2 * ri |
677 |
|
sc2 = scale * scale |
678 |
< |
|
678 |
> |
|
679 |
> |
pref = pre12 * q_i * mu_j |
680 |
|
vterm = - pref * ct_j * ri2 * scale |
681 |
< |
vpair = vpair + swi * vterm |
682 |
< |
epot = epot + vterm |
681 |
> |
vpair = vpair + vterm |
682 |
> |
epot = epot + sw*vterm |
683 |
|
|
684 |
|
!! this has a + sign in the () because the rij vector is |
685 |
|
!! r_j - r_i and the charge-dipole potential takes the origin |
686 |
|
!! as the point dipole, which is atom j in this case. |
687 |
|
|
688 |
< |
dudx = dudx - pref * ri3 * ( uz_j(1) - 3.0d0*ct_j*xhat*sc2) |
689 |
< |
dudy = dudy - pref * ri3 * ( uz_j(2) - 3.0d0*ct_j*yhat*sc2) |
690 |
< |
dudz = dudz - pref * ri3 * ( uz_j(3) - 3.0d0*ct_j*zhat*sc2) |
688 |
> |
dudx = dudx - sw*pref * ri3 * ( uz_j(1) - 3.0d0*ct_j*xhat*sc2) |
689 |
> |
dudy = dudy - sw*pref * ri3 * ( uz_j(2) - 3.0d0*ct_j*yhat*sc2) |
690 |
> |
dudz = dudz - sw*pref * ri3 * ( uz_j(3) - 3.0d0*ct_j*zhat*sc2) |
691 |
|
|
692 |
< |
duduz_j(1) = duduz_j(1) - pref * ri2 * xhat * scale |
693 |
< |
duduz_j(2) = duduz_j(2) - pref * ri2 * yhat * scale |
694 |
< |
duduz_j(3) = duduz_j(3) - pref * ri2 * zhat * scale |
692 |
> |
duduz_j(1) = duduz_j(1) - sw*pref * ri2 * xhat * scale |
693 |
> |
duduz_j(2) = duduz_j(2) - sw*pref * ri2 * yhat * scale |
694 |
> |
duduz_j(3) = duduz_j(3) - sw*pref * ri2 * zhat * scale |
695 |
|
|
696 |
|
endif |
697 |
|
endif |
704 |
|
cy2 = cy_j * cy_j |
705 |
|
cz2 = cz_j * cz_j |
706 |
|
|
707 |
< |
|
708 |
< |
pref = sw * pre14 * q_i / 3.0_dp |
693 |
< |
|
694 |
< |
if (corrMethod .eq. 1) then |
707 |
> |
if (summationMethod .eq. UNDAMPED_WOLF) then |
708 |
> |
pref = pre14 * q_i / 3.0_dp |
709 |
|
vterm1 = pref * ri3*( qxx_j * (3.0_dp*cx2 - 1.0_dp) + & |
710 |
|
qyy_j * (3.0_dp*cy2 - 1.0_dp) + & |
711 |
|
qzz_j * (3.0_dp*cz2 - 1.0_dp) ) |
712 |
|
vterm2 = pref * rcuti3*( qxx_j * (3.0_dp*cx2 - 1.0_dp) + & |
713 |
|
qyy_j * (3.0_dp*cy2 - 1.0_dp) + & |
714 |
|
qzz_j * (3.0_dp*cz2 - 1.0_dp) ) |
715 |
< |
vpair = vpair + swi*( vterm1 - vterm2 ) |
716 |
< |
epot = epot + ( vterm1 - vterm2 ) |
715 |
> |
vpair = vpair + ( vterm1 - vterm2 ) |
716 |
> |
epot = epot + sw*( vterm1 - vterm2 ) |
717 |
|
|
718 |
|
dudx = dudx - (5.0_dp * & |
719 |
< |
(vterm1*riji*xhat - vterm2*rcuti2*d(1))) + pref * ( & |
719 |
> |
(vterm1*riji*xhat - vterm2*rcuti2*d(1))) + sw*pref * ( & |
720 |
|
(ri4 - rcuti4)*(qxx_j*(6.0_dp*cx_j*ux_j(1)) - & |
721 |
|
qxx_j*2.0_dp*(xhat - rcuti*d(1))) + & |
722 |
|
(ri4 - rcuti4)*(qyy_j*(6.0_dp*cy_j*uy_j(1)) - & |
724 |
|
(ri4 - rcuti4)*(qzz_j*(6.0_dp*cz_j*uz_j(1)) - & |
725 |
|
qzz_j*2.0_dp*(xhat - rcuti*d(1))) ) |
726 |
|
dudy = dudy - (5.0_dp * & |
727 |
< |
(vterm1*riji*yhat - vterm2*rcuti2*d(2))) + pref * ( & |
727 |
> |
(vterm1*riji*yhat - vterm2*rcuti2*d(2))) + sw*pref * ( & |
728 |
|
(ri4 - rcuti4)*(qxx_j*(6.0_dp*cx_j*ux_j(2)) - & |
729 |
|
qxx_j*2.0_dp*(yhat - rcuti*d(2))) + & |
730 |
|
(ri4 - rcuti4)*(qyy_j*(6.0_dp*cy_j*uy_j(2)) - & |
732 |
|
(ri4 - rcuti4)*(qzz_j*(6.0_dp*cz_j*uz_j(2)) - & |
733 |
|
qzz_j*2.0_dp*(yhat - rcuti*d(2))) ) |
734 |
|
dudz = dudz - (5.0_dp * & |
735 |
< |
(vterm1*riji*zhat - vterm2*rcuti2*d(3))) + pref * ( & |
735 |
> |
(vterm1*riji*zhat - vterm2*rcuti2*d(3))) + sw*pref * ( & |
736 |
|
(ri4 - rcuti4)*(qxx_j*(6.0_dp*cx_j*ux_j(3)) - & |
737 |
|
qxx_j*2.0_dp*(zhat - rcuti*d(3))) + & |
738 |
|
(ri4 - rcuti4)*(qyy_j*(6.0_dp*cy_j*uy_j(3)) - & |
740 |
|
(ri4 - rcuti4)*(qzz_j*(6.0_dp*cz_j*uz_j(3)) - & |
741 |
|
qzz_j*2.0_dp*(zhat - rcuti*d(3))) ) |
742 |
|
|
743 |
< |
dudux_j(1) = dudux_j(1) + pref * (ri3*(qxx_j*6.0_dp*cx_j*xhat) - & |
743 |
> |
dudux_j(1) = dudux_j(1) + sw*pref*(ri3*(qxx_j*6.0_dp*cx_j*xhat) -& |
744 |
|
rcuti4*(qxx_j*6.0_dp*cx_j*d(1))) |
745 |
< |
dudux_j(2) = dudux_j(2) + pref * (ri3*(qxx_j*6.0_dp*cx_j*yhat) - & |
745 |
> |
dudux_j(2) = dudux_j(2) + sw*pref*(ri3*(qxx_j*6.0_dp*cx_j*yhat) -& |
746 |
|
rcuti4*(qxx_j*6.0_dp*cx_j*d(2))) |
747 |
< |
dudux_j(3) = dudux_j(3) + pref * (ri3*(qxx_j*6.0_dp*cx_j*zhat) - & |
747 |
> |
dudux_j(3) = dudux_j(3) + sw*pref*(ri3*(qxx_j*6.0_dp*cx_j*zhat) -& |
748 |
|
rcuti4*(qxx_j*6.0_dp*cx_j*d(3))) |
749 |
|
|
750 |
< |
duduy_j(1) = duduy_j(1) + pref * (ri3*(qyy_j*6.0_dp*cy_j*xhat) - & |
750 |
> |
duduy_j(1) = duduy_j(1) + sw*pref*(ri3*(qyy_j*6.0_dp*cy_j*xhat) -& |
751 |
|
rcuti4*(qyy_j*6.0_dp*cx_j*d(1))) |
752 |
< |
duduy_j(2) = duduy_j(2) + pref * (ri3*(qyy_j*6.0_dp*cy_j*yhat) - & |
752 |
> |
duduy_j(2) = duduy_j(2) + sw*pref*(ri3*(qyy_j*6.0_dp*cy_j*yhat) -& |
753 |
|
rcuti4*(qyy_j*6.0_dp*cx_j*d(2))) |
754 |
< |
duduy_j(3) = duduy_j(3) + pref * (ri3*(qyy_j*6.0_dp*cy_j*zhat) - & |
754 |
> |
duduy_j(3) = duduy_j(3) + sw*pref*(ri3*(qyy_j*6.0_dp*cy_j*zhat) -& |
755 |
|
rcuti4*(qyy_j*6.0_dp*cx_j*d(3))) |
756 |
|
|
757 |
< |
duduz_j(1) = duduz_j(1) + pref * (ri3*(qzz_j*6.0_dp*cz_j*xhat) - & |
757 |
> |
duduz_j(1) = duduz_j(1) + sw*pref*(ri3*(qzz_j*6.0_dp*cz_j*xhat) -& |
758 |
|
rcuti4*(qzz_j*6.0_dp*cx_j*d(1))) |
759 |
< |
duduz_j(2) = duduz_j(2) + pref * (ri3*(qzz_j*6.0_dp*cz_j*yhat) - & |
759 |
> |
duduz_j(2) = duduz_j(2) + sw*pref*(ri3*(qzz_j*6.0_dp*cz_j*yhat) -& |
760 |
|
rcuti4*(qzz_j*6.0_dp*cx_j*d(2))) |
761 |
< |
duduz_j(3) = duduz_j(3) + pref * (ri3*(qzz_j*6.0_dp*cz_j*zhat) - & |
761 |
> |
duduz_j(3) = duduz_j(3) + sw*pref*(ri3*(qzz_j*6.0_dp*cz_j*zhat) -& |
762 |
|
rcuti4*(qzz_j*6.0_dp*cx_j*d(3))) |
763 |
|
|
764 |
|
else |
765 |
+ |
pref = pre14 * q_i / 3.0_dp |
766 |
|
vterm = pref * ri3 * (qxx_j * (3.0_dp*cx2 - 1.0_dp) + & |
767 |
|
qyy_j * (3.0_dp*cy2 - 1.0_dp) + & |
768 |
|
qzz_j * (3.0_dp*cz2 - 1.0_dp)) |
769 |
< |
vpair = vpair + swi * vterm |
770 |
< |
epot = epot + vterm |
769 |
> |
vpair = vpair + vterm |
770 |
> |
epot = epot + sw*vterm |
771 |
|
|
772 |
< |
dudx = dudx - 5.0_dp*vterm*riji*xhat + pref * ri4 * ( & |
772 |
> |
dudx = dudx - 5.0_dp*sw*vterm*riji*xhat + sw*pref * ri4 * ( & |
773 |
|
qxx_j*(6.0_dp*cx_j*ux_j(1) - 2.0_dp*xhat) + & |
774 |
|
qyy_j*(6.0_dp*cy_j*uy_j(1) - 2.0_dp*xhat) + & |
775 |
|
qzz_j*(6.0_dp*cz_j*uz_j(1) - 2.0_dp*xhat) ) |
776 |
< |
dudy = dudy - 5.0_dp*vterm*riji*yhat + pref * ri4 * ( & |
776 |
> |
dudy = dudy - 5.0_dp*sw*vterm*riji*yhat + sw*pref * ri4 * ( & |
777 |
|
qxx_j*(6.0_dp*cx_j*ux_j(2) - 2.0_dp*yhat) + & |
778 |
|
qyy_j*(6.0_dp*cy_j*uy_j(2) - 2.0_dp*yhat) + & |
779 |
|
qzz_j*(6.0_dp*cz_j*uz_j(2) - 2.0_dp*yhat) ) |
780 |
< |
dudz = dudz - 5.0_dp*vterm*riji*zhat + pref * ri4 * ( & |
780 |
> |
dudz = dudz - 5.0_dp*sw*vterm*riji*zhat + sw*pref * ri4 * ( & |
781 |
|
qxx_j*(6.0_dp*cx_j*ux_j(3) - 2.0_dp*zhat) + & |
782 |
|
qyy_j*(6.0_dp*cy_j*uy_j(3) - 2.0_dp*zhat) + & |
783 |
|
qzz_j*(6.0_dp*cz_j*uz_j(3) - 2.0_dp*zhat) ) |
784 |
|
|
785 |
< |
dudux_j(1) = dudux_j(1) + pref * ri3*(qxx_j*6.0_dp*cx_j*xhat) |
786 |
< |
dudux_j(2) = dudux_j(2) + pref * ri3*(qxx_j*6.0_dp*cx_j*yhat) |
787 |
< |
dudux_j(3) = dudux_j(3) + pref * ri3*(qxx_j*6.0_dp*cx_j*zhat) |
785 |
> |
dudux_j(1) = dudux_j(1) + sw*pref * ri3*(qxx_j*6.0_dp*cx_j*xhat) |
786 |
> |
dudux_j(2) = dudux_j(2) + sw*pref * ri3*(qxx_j*6.0_dp*cx_j*yhat) |
787 |
> |
dudux_j(3) = dudux_j(3) + sw*pref * ri3*(qxx_j*6.0_dp*cx_j*zhat) |
788 |
|
|
789 |
< |
duduy_j(1) = duduy_j(1) + pref * ri3*(qyy_j*6.0_dp*cy_j*xhat) |
790 |
< |
duduy_j(2) = duduy_j(2) + pref * ri3*(qyy_j*6.0_dp*cy_j*yhat) |
791 |
< |
duduy_j(3) = duduy_j(3) + pref * ri3*(qyy_j*6.0_dp*cy_j*zhat) |
789 |
> |
duduy_j(1) = duduy_j(1) + sw*pref * ri3*(qyy_j*6.0_dp*cy_j*xhat) |
790 |
> |
duduy_j(2) = duduy_j(2) + sw*pref * ri3*(qyy_j*6.0_dp*cy_j*yhat) |
791 |
> |
duduy_j(3) = duduy_j(3) + sw*pref * ri3*(qyy_j*6.0_dp*cy_j*zhat) |
792 |
|
|
793 |
< |
duduz_j(1) = duduz_j(1) + pref * ri3*(qzz_j*6.0_dp*cz_j*xhat) |
794 |
< |
duduz_j(2) = duduz_j(2) + pref * ri3*(qzz_j*6.0_dp*cz_j*yhat) |
795 |
< |
duduz_j(3) = duduz_j(3) + pref * ri3*(qzz_j*6.0_dp*cz_j*zhat) |
793 |
> |
duduz_j(1) = duduz_j(1) + sw*pref * ri3*(qzz_j*6.0_dp*cz_j*xhat) |
794 |
> |
duduz_j(2) = duduz_j(2) + sw*pref * ri3*(qzz_j*6.0_dp*cz_j*yhat) |
795 |
> |
duduz_j(3) = duduz_j(3) + sw*pref * ri3*(qzz_j*6.0_dp*cz_j*zhat) |
796 |
|
|
797 |
|
endif |
798 |
|
endif |
801 |
|
if (i_is_Dipole) then |
802 |
|
|
803 |
|
if (j_is_Charge) then |
804 |
< |
|
805 |
< |
pref = sw * pre12 * q_j * mu_i |
806 |
< |
|
807 |
< |
if (corrMethod .eq. 1) then |
804 |
> |
|
805 |
> |
pref = pre12 * q_j * mu_i |
806 |
> |
|
807 |
> |
if (summationMethod .eq. UNDAMPED_WOLF) then |
808 |
|
ri2 = riji * riji |
809 |
|
ri3 = ri2 * riji |
810 |
|
|
811 |
+ |
pref = pre12 * q_j * mu_i |
812 |
|
vterm = pref * ct_i * (ri2 - rcuti2) |
813 |
< |
vpair = vpair + swi * vterm |
814 |
< |
epot = epot + vterm |
813 |
> |
vpair = vpair + vterm |
814 |
> |
epot = epot + sw*vterm |
815 |
|
|
816 |
|
!! this has a + sign in the () because the rij vector is |
817 |
|
!! r_j - r_i and the charge-dipole potential takes the origin |
818 |
|
!! as the point dipole, which is atom j in this case. |
819 |
|
|
820 |
< |
dudx = dudx + pref * ( ri3*( uz_i(1) - 3.0d0*ct_i*xhat) & |
820 |
> |
dudx = dudx + sw*pref * ( ri3*( uz_i(1) - 3.0d0*ct_i*xhat) & |
821 |
|
- rcuti3*( uz_i(1) - 3.0d0*ct_i*d(1)*rcuti ) ) |
822 |
< |
dudy = dudy + pref * ( ri3*( uz_i(2) - 3.0d0*ct_i*yhat) & |
822 |
> |
dudy = dudy + sw*pref * ( ri3*( uz_i(2) - 3.0d0*ct_i*yhat) & |
823 |
|
- rcuti3*( uz_i(2) - 3.0d0*ct_i*d(2)*rcuti ) ) |
824 |
< |
dudz = dudz + pref * ( ri3*( uz_i(3) - 3.0d0*ct_i*zhat) & |
824 |
> |
dudz = dudz + sw*pref * ( ri3*( uz_i(3) - 3.0d0*ct_i*zhat) & |
825 |
|
- rcuti3*( uz_i(3) - 3.0d0*ct_i*d(3)*rcuti ) ) |
826 |
|
|
827 |
< |
duduz_i(1) = duduz_i(1) - pref*( ri2*xhat - d(1)*rcuti3 ) |
828 |
< |
duduz_i(2) = duduz_i(2) - pref*( ri2*yhat - d(2)*rcuti3 ) |
829 |
< |
duduz_i(3) = duduz_i(3) - pref*( ri2*zhat - d(3)*rcuti3 ) |
827 |
> |
duduz_i(1) = duduz_i(1) - sw*pref*( ri2*xhat - d(1)*rcuti3 ) |
828 |
> |
duduz_i(2) = duduz_i(2) - sw*pref*( ri2*yhat - d(2)*rcuti3 ) |
829 |
> |
duduz_i(3) = duduz_i(3) - sw*pref*( ri2*zhat - d(3)*rcuti3 ) |
830 |
|
|
831 |
|
else |
832 |
|
if (i_is_SplitDipole) then |
841 |
|
ri2 = ri * ri |
842 |
|
ri3 = ri2 * ri |
843 |
|
sc2 = scale * scale |
844 |
< |
|
844 |
> |
|
845 |
> |
pref = pre12 * q_j * mu_i |
846 |
|
vterm = pref * ct_i * ri2 * scale |
847 |
< |
vpair = vpair + swi * vterm |
848 |
< |
epot = epot + vterm |
847 |
> |
vpair = vpair + vterm |
848 |
> |
epot = epot + sw*vterm |
849 |
> |
|
850 |
> |
dudx = dudx + sw*pref * ri3 * ( uz_i(1) - 3.0d0 * ct_i * xhat*sc2) |
851 |
> |
dudy = dudy + sw*pref * ri3 * ( uz_i(2) - 3.0d0 * ct_i * yhat*sc2) |
852 |
> |
dudz = dudz + sw*pref * ri3 * ( uz_i(3) - 3.0d0 * ct_i * zhat*sc2) |
853 |
|
|
854 |
< |
dudx = dudx + pref * ri3 * ( uz_i(1) - 3.0d0 * ct_i * xhat*sc2) |
855 |
< |
dudy = dudy + pref * ri3 * ( uz_i(2) - 3.0d0 * ct_i * yhat*sc2) |
856 |
< |
dudz = dudz + pref * ri3 * ( uz_i(3) - 3.0d0 * ct_i * zhat*sc2) |
836 |
< |
|
837 |
< |
duduz_i(1) = duduz_i(1) + pref * ri2 * xhat * scale |
838 |
< |
duduz_i(2) = duduz_i(2) + pref * ri2 * yhat * scale |
839 |
< |
duduz_i(3) = duduz_i(3) + pref * ri2 * zhat * scale |
854 |
> |
duduz_i(1) = duduz_i(1) + sw*pref * ri2 * xhat * scale |
855 |
> |
duduz_i(2) = duduz_i(2) + sw*pref * ri2 * yhat * scale |
856 |
> |
duduz_i(3) = duduz_i(3) + sw*pref * ri2 * zhat * scale |
857 |
|
endif |
858 |
|
endif |
859 |
< |
|
859 |
> |
|
860 |
|
if (j_is_Dipole) then |
861 |
|
|
862 |
< |
pref = sw * pre22 * mu_i * mu_j |
846 |
< |
|
847 |
< |
if (corrMethod .eq. 1) then |
862 |
> |
if (summationMethod .eq. UNDAMPED_WOLF) then |
863 |
|
ri2 = riji * riji |
864 |
|
ri3 = ri2 * riji |
865 |
|
ri4 = ri2 * ri2 |
866 |
|
|
867 |
+ |
pref = pre22 * mu_i * mu_j |
868 |
|
vterm = pref * (ri3 - rcuti3) * (ct_ij - 3.0d0 * ct_i * ct_j) |
869 |
< |
vpair = vpair + swi * vterm |
870 |
< |
epot = epot + vterm |
869 |
> |
vpair = vpair + vterm |
870 |
> |
epot = epot + sw*vterm |
871 |
|
|
872 |
|
a1 = 5.0d0 * ct_i * ct_j - ct_ij |
873 |
|
|
874 |
< |
dudx = dudx + pref*3.0d0*ri4 & |
875 |
< |
*(a1*xhat-ct_i*uz_j(1)-ct_j*uz_i(1)) - & |
876 |
< |
pref*3.0d0*rcuti4*(a1*rcuti*d(1)-ct_i*uz_j(1)-ct_j*uz_i(1)) |
877 |
< |
dudy = dudy + pref*3.0d0*ri4 & |
878 |
< |
*(a1*yhat-ct_i*uz_j(2)-ct_j*uz_i(2)) - & |
879 |
< |
pref*3.0d0*rcuti4*(a1*rcuti*d(2)-ct_i*uz_j(2)-ct_j*uz_i(2)) |
880 |
< |
dudz = dudz + pref*3.0d0*ri4 & |
881 |
< |
*(a1*zhat-ct_i*uz_j(3)-ct_j*uz_i(3)) - & |
882 |
< |
pref*3.0d0*rcuti4*(a1*rcuti*d(3)-ct_i*uz_j(3)-ct_j*uz_i(3)) |
874 |
> |
dudx = dudx + sw*pref*3.0d0*ri4 & |
875 |
> |
* (a1*xhat-ct_i*uz_j(1)-ct_j*uz_i(1)) & |
876 |
> |
- sw*pref*3.0d0*rcuti4 & |
877 |
> |
* (a1*rcuti*d(1)-ct_i*uz_j(1)-ct_j*uz_i(1)) |
878 |
> |
dudy = dudy + sw*pref*3.0d0*ri4 & |
879 |
> |
* (a1*yhat-ct_i*uz_j(2)-ct_j*uz_i(2)) & |
880 |
> |
- sw*pref*3.0d0*rcuti4 & |
881 |
> |
* (a1*rcuti*d(2)-ct_i*uz_j(2)-ct_j*uz_i(2)) |
882 |
> |
dudz = dudz + sw*pref*3.0d0*ri4 & |
883 |
> |
* (a1*zhat-ct_i*uz_j(3)-ct_j*uz_i(3)) & |
884 |
> |
- sw*pref*3.0d0*rcuti4 & |
885 |
> |
* (a1*rcuti*d(3)-ct_i*uz_j(3)-ct_j*uz_i(3)) |
886 |
|
|
887 |
< |
duduz_i(1) = duduz_i(1) + pref*(ri3*(uz_j(1) - 3.0d0*ct_j*xhat) & |
887 |
> |
duduz_i(1) = duduz_i(1) + sw*pref*(ri3*(uz_j(1)-3.0d0*ct_j*xhat) & |
888 |
|
- rcuti3*(uz_j(1) - 3.0d0*ct_j*d(1)*rcuti)) |
889 |
< |
duduz_i(2) = duduz_i(2) + pref*(ri3*(uz_j(2) - 3.0d0*ct_j*yhat) & |
889 |
> |
duduz_i(2) = duduz_i(2) + sw*pref*(ri3*(uz_j(2)-3.0d0*ct_j*yhat) & |
890 |
|
- rcuti3*(uz_j(2) - 3.0d0*ct_j*d(2)*rcuti)) |
891 |
< |
duduz_i(3) = duduz_i(3) + pref*(ri3*(uz_j(3) - 3.0d0*ct_j*zhat) & |
891 |
> |
duduz_i(3) = duduz_i(3) + sw*pref*(ri3*(uz_j(3)-3.0d0*ct_j*zhat) & |
892 |
|
- rcuti3*(uz_j(3) - 3.0d0*ct_j*d(3)*rcuti)) |
893 |
< |
duduz_j(1) = duduz_j(1) + pref*(ri3*(uz_i(1) - 3.0d0*ct_i*xhat) & |
893 |
> |
duduz_j(1) = duduz_j(1) + sw*pref*(ri3*(uz_i(1)-3.0d0*ct_i*xhat) & |
894 |
|
- rcuti3*(uz_i(1) - 3.0d0*ct_i*d(1)*rcuti)) |
895 |
< |
duduz_j(2) = duduz_j(2) + pref*(ri3*(uz_i(2) - 3.0d0*ct_i*yhat) & |
895 |
> |
duduz_j(2) = duduz_j(2) + sw*pref*(ri3*(uz_i(2)-3.0d0*ct_i*yhat) & |
896 |
|
- rcuti3*(uz_i(2) - 3.0d0*ct_i*d(2)*rcuti)) |
897 |
< |
duduz_j(3) = duduz_j(3) + pref*(ri3*(uz_i(3) - 3.0d0*ct_i*zhat) & |
897 |
> |
duduz_j(3) = duduz_j(3) + sw*pref*(ri3*(uz_i(3)-3.0d0*ct_i*zhat) & |
898 |
|
- rcuti3*(uz_i(3) - 3.0d0*ct_i*d(3)*rcuti)) |
899 |
+ |
|
900 |
|
else |
881 |
– |
|
901 |
|
if (i_is_SplitDipole) then |
902 |
|
if (j_is_SplitDipole) then |
903 |
|
BigR = sqrt(r2 + 0.25_dp * d_i * d_i + 0.25_dp * d_j * d_j) |
924 |
|
ri4 = ri2 * ri2 |
925 |
|
sc2 = scale * scale |
926 |
|
|
927 |
+ |
pref = pre22 * mu_i * mu_j |
928 |
|
vterm = pref * ri3 * (ct_ij - 3.0d0 * ct_i * ct_j * sc2) |
929 |
< |
vpair = vpair + swi * vterm |
930 |
< |
epot = epot + vterm |
929 |
> |
vpair = vpair + vterm |
930 |
> |
epot = epot + sw*vterm |
931 |
|
|
932 |
|
a1 = 5.0d0 * ct_i * ct_j * sc2 - ct_ij |
933 |
|
|
934 |
< |
dudx = dudx + pref*3.0d0*ri4*scale & |
935 |
< |
*(a1*xhat-ct_i*uz_j(1)-ct_j*uz_i(1)) |
936 |
< |
dudy = dudy + pref*3.0d0*ri4*scale & |
937 |
< |
*(a1*yhat-ct_i*uz_j(2)-ct_j*uz_i(2)) |
938 |
< |
dudz = dudz + pref*3.0d0*ri4*scale & |
939 |
< |
*(a1*zhat-ct_i*uz_j(3)-ct_j*uz_i(3)) |
934 |
> |
dudx = dudx + sw*pref*3.0d0*ri4*scale & |
935 |
> |
*(a1*xhat-ct_i*uz_j(1)-ct_j*uz_i(1)) |
936 |
> |
dudy = dudy + sw*pref*3.0d0*ri4*scale & |
937 |
> |
*(a1*yhat-ct_i*uz_j(2)-ct_j*uz_i(2)) |
938 |
> |
dudz = dudz + sw*pref*3.0d0*ri4*scale & |
939 |
> |
*(a1*zhat-ct_i*uz_j(3)-ct_j*uz_i(3)) |
940 |
|
|
941 |
< |
duduz_i(1) = duduz_i(1) + pref*ri3 & |
942 |
< |
*(uz_j(1) - 3.0d0*ct_j*xhat*sc2) |
943 |
< |
duduz_i(2) = duduz_i(2) + pref*ri3 & |
944 |
< |
*(uz_j(2) - 3.0d0*ct_j*yhat*sc2) |
945 |
< |
duduz_i(3) = duduz_i(3) + pref*ri3 & |
946 |
< |
*(uz_j(3) - 3.0d0*ct_j*zhat*sc2) |
941 |
> |
duduz_i(1) = duduz_i(1) + sw*pref*ri3 & |
942 |
> |
*(uz_j(1) - 3.0d0*ct_j*xhat*sc2) |
943 |
> |
duduz_i(2) = duduz_i(2) + sw*pref*ri3 & |
944 |
> |
*(uz_j(2) - 3.0d0*ct_j*yhat*sc2) |
945 |
> |
duduz_i(3) = duduz_i(3) + sw*pref*ri3 & |
946 |
> |
*(uz_j(3) - 3.0d0*ct_j*zhat*sc2) |
947 |
|
|
948 |
< |
duduz_j(1) = duduz_j(1) + pref*ri3 & |
949 |
< |
*(uz_i(1) - 3.0d0*ct_i*xhat*sc2) |
950 |
< |
duduz_j(2) = duduz_j(2) + pref*ri3 & |
951 |
< |
*(uz_i(2) - 3.0d0*ct_i*yhat*sc2) |
952 |
< |
duduz_j(3) = duduz_j(3) + pref*ri3 & |
953 |
< |
*(uz_i(3) - 3.0d0*ct_i*zhat*sc2) |
948 |
> |
duduz_j(1) = duduz_j(1) + sw*pref*ri3 & |
949 |
> |
*(uz_i(1) - 3.0d0*ct_i*xhat*sc2) |
950 |
> |
duduz_j(2) = duduz_j(2) + sw*pref*ri3 & |
951 |
> |
*(uz_i(2) - 3.0d0*ct_i*yhat*sc2) |
952 |
> |
duduz_j(3) = duduz_j(3) + sw*pref*ri3 & |
953 |
> |
*(uz_i(3) - 3.0d0*ct_i*zhat*sc2) |
954 |
|
endif |
955 |
|
endif |
956 |
|
endif |
965 |
|
cy2 = cy_i * cy_i |
966 |
|
cz2 = cz_i * cz_i |
967 |
|
|
968 |
< |
pref = sw * pre14 * q_j / 3.0_dp |
969 |
< |
|
950 |
< |
if (corrMethod .eq. 1) then |
968 |
> |
if (summationMethod .eq. UNDAMPED_WOLF) then |
969 |
> |
pref = pre14 * q_j / 3.0_dp |
970 |
|
vterm1 = pref * ri3*( qxx_i * (3.0_dp*cx2 - 1.0_dp) + & |
971 |
|
qyy_i * (3.0_dp*cy2 - 1.0_dp) + & |
972 |
|
qzz_i * (3.0_dp*cz2 - 1.0_dp) ) |
973 |
|
vterm2 = pref * rcuti3*( qxx_i * (3.0_dp*cx2 - 1.0_dp) + & |
974 |
|
qyy_i * (3.0_dp*cy2 - 1.0_dp) + & |
975 |
|
qzz_i * (3.0_dp*cz2 - 1.0_dp) ) |
976 |
< |
vpair = vpair + swi * ( vterm1 - vterm2 ) |
977 |
< |
epot = epot + ( vterm1 - vterm2 ) |
976 |
> |
vpair = vpair + ( vterm1 - vterm2 ) |
977 |
> |
epot = epot + sw*( vterm1 - vterm2 ) |
978 |
|
|
979 |
< |
dudx = dudx - (5.0_dp*(vterm1*riji*xhat - vterm2*rcuti2*d(1))) + & |
980 |
< |
pref * ( (ri4 - rcuti4)*(qxx_i*(6.0_dp*cx_i*ux_i(1)) - & |
979 |
> |
dudx = dudx - sw*(5.0_dp*(vterm1*riji*xhat-vterm2*rcuti2*d(1))) +& |
980 |
> |
sw*pref * ( (ri4 - rcuti4)*(qxx_i*(6.0_dp*cx_i*ux_i(1)) - & |
981 |
|
qxx_i*2.0_dp*(xhat - rcuti*d(1))) + & |
982 |
|
(ri4 - rcuti4)*(qyy_i*(6.0_dp*cy_i*uy_i(1)) - & |
983 |
|
qyy_i*2.0_dp*(xhat - rcuti*d(1))) + & |
984 |
|
(ri4 - rcuti4)*(qzz_i*(6.0_dp*cz_i*uz_i(1)) - & |
985 |
|
qzz_i*2.0_dp*(xhat - rcuti*d(1))) ) |
986 |
< |
dudy = dudy - (5.0_dp*(vterm1*riji*yhat - vterm2*rcuti2*d(2))) + & |
987 |
< |
pref * ( (ri4 - rcuti4)*(qxx_i*(6.0_dp*cx_i*ux_i(2)) - & |
986 |
> |
dudy = dudy - sw*(5.0_dp*(vterm1*riji*yhat-vterm2*rcuti2*d(2))) +& |
987 |
> |
sw*pref * ( (ri4 - rcuti4)*(qxx_i*(6.0_dp*cx_i*ux_i(2)) - & |
988 |
|
qxx_i*2.0_dp*(yhat - rcuti*d(2))) + & |
989 |
|
(ri4 - rcuti4)*(qyy_i*(6.0_dp*cy_i*uy_i(2)) - & |
990 |
|
qyy_i*2.0_dp*(yhat - rcuti*d(2))) + & |
991 |
|
(ri4 - rcuti4)*(qzz_i*(6.0_dp*cz_i*uz_i(2)) - & |
992 |
|
qzz_i*2.0_dp*(yhat - rcuti*d(2))) ) |
993 |
< |
dudz = dudz - (5.0_dp*(vterm1*riji*zhat - vterm2*rcuti2*d(3))) + & |
994 |
< |
pref * ( (ri4 - rcuti4)*(qxx_i*(6.0_dp*cx_i*ux_i(3)) - & |
993 |
> |
dudz = dudz - sw*(5.0_dp*(vterm1*riji*zhat-vterm2*rcuti2*d(3))) +& |
994 |
> |
sw*pref * ( (ri4 - rcuti4)*(qxx_i*(6.0_dp*cx_i*ux_i(3)) - & |
995 |
|
qxx_i*2.0_dp*(zhat - rcuti*d(3))) + & |
996 |
|
(ri4 - rcuti4)*(qyy_i*(6.0_dp*cy_i*uy_i(3)) - & |
997 |
|
qyy_i*2.0_dp*(zhat - rcuti*d(3))) + & |
998 |
|
(ri4 - rcuti4)*(qzz_i*(6.0_dp*cz_i*uz_i(3)) - & |
999 |
|
qzz_i*2.0_dp*(zhat - rcuti*d(3))) ) |
1000 |
|
|
1001 |
< |
dudux_i(1) = dudux_i(1) + pref * (ri3*(qxx_i*6.0_dp*cx_i*xhat) - & |
1001 |
> |
dudux_i(1) = dudux_i(1) + sw*pref*(ri3*(qxx_i*6.0_dp*cx_i*xhat) -& |
1002 |
|
rcuti4*(qxx_i*6.0_dp*cx_i*d(1))) |
1003 |
< |
dudux_i(2) = dudux_i(2) + pref * (ri3*(qxx_i*6.0_dp*cx_i*yhat) - & |
1003 |
> |
dudux_i(2) = dudux_i(2) + sw*pref*(ri3*(qxx_i*6.0_dp*cx_i*yhat) -& |
1004 |
|
rcuti4*(qxx_i*6.0_dp*cx_i*d(2))) |
1005 |
< |
dudux_i(3) = dudux_i(3) + pref * (ri3*(qxx_i*6.0_dp*cx_i*zhat) - & |
1005 |
> |
dudux_i(3) = dudux_i(3) + sw*pref*(ri3*(qxx_i*6.0_dp*cx_i*zhat) -& |
1006 |
|
rcuti4*(qxx_i*6.0_dp*cx_i*d(3))) |
1007 |
|
|
1008 |
< |
duduy_i(1) = duduy_i(1) + pref * (ri3*(qyy_i*6.0_dp*cy_i*xhat) - & |
1008 |
> |
duduy_i(1) = duduy_i(1) + sw*pref*(ri3*(qyy_i*6.0_dp*cy_i*xhat) -& |
1009 |
|
rcuti4*(qyy_i*6.0_dp*cx_i*d(1))) |
1010 |
< |
duduy_i(2) = duduy_i(2) + pref * (ri3*(qyy_i*6.0_dp*cy_i*yhat) - & |
1010 |
> |
duduy_i(2) = duduy_i(2) + sw*pref*(ri3*(qyy_i*6.0_dp*cy_i*yhat) -& |
1011 |
|
rcuti4*(qyy_i*6.0_dp*cx_i*d(2))) |
1012 |
< |
duduy_i(3) = duduy_i(3) + pref * (ri3*(qyy_i*6.0_dp*cy_i*zhat) - & |
1012 |
> |
duduy_i(3) = duduy_i(3) + sw*pref*(ri3*(qyy_i*6.0_dp*cy_i*zhat) -& |
1013 |
|
rcuti4*(qyy_i*6.0_dp*cx_i*d(3))) |
1014 |
|
|
1015 |
< |
duduz_i(1) = duduz_i(1) + pref * (ri3*(qzz_i*6.0_dp*cz_i*xhat) - & |
1015 |
> |
duduz_i(1) = duduz_i(1) + sw*pref*(ri3*(qzz_i*6.0_dp*cz_i*xhat) -& |
1016 |
|
rcuti4*(qzz_i*6.0_dp*cx_i*d(1))) |
1017 |
< |
duduz_i(2) = duduz_i(2) + pref * (ri3*(qzz_i*6.0_dp*cz_i*yhat) - & |
1017 |
> |
duduz_i(2) = duduz_i(2) + sw*pref*(ri3*(qzz_i*6.0_dp*cz_i*yhat) -& |
1018 |
|
rcuti4*(qzz_i*6.0_dp*cx_i*d(2))) |
1019 |
< |
duduz_i(3) = duduz_i(3) + pref * (ri3*(qzz_i*6.0_dp*cz_i*zhat) - & |
1019 |
> |
duduz_i(3) = duduz_i(3) + sw*pref*(ri3*(qzz_i*6.0_dp*cz_i*zhat) -& |
1020 |
|
rcuti4*(qzz_i*6.0_dp*cx_i*d(3))) |
1021 |
|
|
1022 |
|
else |
1023 |
+ |
pref = pre14 * q_j / 3.0_dp |
1024 |
|
vterm = pref * ri3 * (qxx_i * (3.0_dp*cx2 - 1.0_dp) + & |
1025 |
|
qyy_i * (3.0_dp*cy2 - 1.0_dp) + & |
1026 |
|
qzz_i * (3.0_dp*cz2 - 1.0_dp)) |
1027 |
< |
vpair = vpair + swi * vterm |
1028 |
< |
epot = epot + vterm |
1027 |
> |
vpair = vpair + vterm |
1028 |
> |
epot = epot + sw*vterm |
1029 |
|
|
1030 |
< |
dudx = dudx - 5.0_dp*vterm*riji*xhat + pref * ri4 * ( & |
1030 |
> |
dudx = dudx - 5.0_dp*sw*vterm*riji*xhat + sw*pref*ri4 * ( & |
1031 |
|
qxx_i*(6.0_dp*cx_i*ux_i(1) - 2.0_dp*xhat) + & |
1032 |
|
qyy_i*(6.0_dp*cy_i*uy_i(1) - 2.0_dp*xhat) + & |
1033 |
|
qzz_i*(6.0_dp*cz_i*uz_i(1) - 2.0_dp*xhat) ) |
1034 |
< |
dudy = dudy - 5.0_dp*vterm*riji*yhat + pref * ri4 * ( & |
1034 |
> |
dudy = dudy - 5.0_dp*sw*vterm*riji*yhat + sw*pref*ri4 * ( & |
1035 |
|
qxx_i*(6.0_dp*cx_i*ux_i(2) - 2.0_dp*yhat) + & |
1036 |
|
qyy_i*(6.0_dp*cy_i*uy_i(2) - 2.0_dp*yhat) + & |
1037 |
|
qzz_i*(6.0_dp*cz_i*uz_i(2) - 2.0_dp*yhat) ) |
1038 |
< |
dudz = dudz - 5.0_dp*vterm*riji*zhat + pref * ri4 * ( & |
1038 |
> |
dudz = dudz - 5.0_dp*sw*vterm*riji*zhat + sw*pref*ri4 * ( & |
1039 |
|
qxx_i*(6.0_dp*cx_i*ux_i(3) - 2.0_dp*zhat) + & |
1040 |
|
qyy_i*(6.0_dp*cy_i*uy_i(3) - 2.0_dp*zhat) + & |
1041 |
|
qzz_i*(6.0_dp*cz_i*uz_i(3) - 2.0_dp*zhat) ) |
1042 |
|
|
1043 |
< |
dudux_i(1) = dudux_i(1) + pref * ri3*(qxx_i*6.0_dp*cx_i*xhat) |
1044 |
< |
dudux_i(2) = dudux_i(2) + pref * ri3*(qxx_i*6.0_dp*cx_i*yhat) |
1045 |
< |
dudux_i(3) = dudux_i(3) + pref * ri3*(qxx_i*6.0_dp*cx_i*zhat) |
1043 |
> |
dudux_i(1) = dudux_i(1) + sw*pref*ri3*(qxx_i*6.0_dp*cx_i*xhat) |
1044 |
> |
dudux_i(2) = dudux_i(2) + sw*pref*ri3*(qxx_i*6.0_dp*cx_i*yhat) |
1045 |
> |
dudux_i(3) = dudux_i(3) + sw*pref*ri3*(qxx_i*6.0_dp*cx_i*zhat) |
1046 |
|
|
1047 |
< |
duduy_i(1) = duduy_i(1) + pref * ri3*(qyy_i*6.0_dp*cy_i*xhat) |
1048 |
< |
duduy_i(2) = duduy_i(2) + pref * ri3*(qyy_i*6.0_dp*cy_i*yhat) |
1049 |
< |
duduy_i(3) = duduy_i(3) + pref * ri3*(qyy_i*6.0_dp*cy_i*zhat) |
1047 |
> |
duduy_i(1) = duduy_i(1) + sw*pref*ri3*(qyy_i*6.0_dp*cy_i*xhat) |
1048 |
> |
duduy_i(2) = duduy_i(2) + sw*pref*ri3*(qyy_i*6.0_dp*cy_i*yhat) |
1049 |
> |
duduy_i(3) = duduy_i(3) + sw*pref*ri3*(qyy_i*6.0_dp*cy_i*zhat) |
1050 |
|
|
1051 |
< |
duduz_i(1) = duduz_i(1) + pref * ri3*(qzz_i*6.0_dp*cz_i*xhat) |
1052 |
< |
duduz_i(2) = duduz_i(2) + pref * ri3*(qzz_i*6.0_dp*cz_i*yhat) |
1053 |
< |
duduz_i(3) = duduz_i(3) + pref * ri3*(qzz_i*6.0_dp*cz_i*zhat) |
1051 |
> |
duduz_i(1) = duduz_i(1) + sw*pref*ri3*(qzz_i*6.0_dp*cz_i*xhat) |
1052 |
> |
duduz_i(2) = duduz_i(2) + sw*pref*ri3*(qzz_i*6.0_dp*cz_i*yhat) |
1053 |
> |
duduz_i(3) = duduz_i(3) + sw*pref*ri3*(qzz_i*6.0_dp*cz_i*zhat) |
1054 |
|
endif |
1055 |
|
endif |
1056 |
|
endif |